4-amino-6-[4-amino-4-[[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxamide

C20H26ClN7O3 — CID 89446730

IUPAC4-amino-6-[4-amino-4-[[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxamide
SMILESCOC[C@H](NC(=O)C1(N)CCN(c2ncnc(N)c2C(N)=O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H26ClN7O3/c1-31-10-14(12-2-4-13(21)5-3-12)27-19(30)20(24)6-8-28(9-7-20)18-15(17(23)29)16(22)25-11-26-18/h2-5,11,14H,6-10,24H2,1H3,(H2,23,29)(H,27,30)(H2,22,25,26)/t14-/m0/s1
InChIKeyZVXGVAQNQSDNIM-AWEZNQCLSA-N
MW447.93 g/mol
LogP0.61
Rot. Bonds7

About 4-amino-6-[4-amino-4-[[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxamide

4-amino-6-[4-amino-4-[[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 89446730) has the molecular formula C20H26ClN7O3 and a molecular weight of 447.93 g/mol. Its IUPAC name is 4-amino-6-[4-amino-4-[[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-6-[4-amino-4-[[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxamide
PubChem CID89446730
Molecular FormulaC20H26ClN7O3
Molecular Weight447.93 g/mol
Exact Mass447.18
IUPAC Name4-amino-6-[4-amino-4-[[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxamide
SMILESCOC[C@H](NC(=O)C1(N)CCN(c2ncnc(N)c2C(N)=O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H26ClN7O3/c1-31-10-14(12-2-4-13(21)5-3-12)27-19(30)20(24)6-8-28(9-7-20)18-15(17(23)29)16(22)25-11-26-18/h2-5,11,14H,6-10,24H2,1H3,(H2,23,29)(H,27,30)(H2,22,25,26)/t14-/m0/s1
InChIKeyZVXGVAQNQSDNIM-AWEZNQCLSA-N
XLogP0.61
TPSA162.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-amino-4-[[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-6-[4-amino-4-[[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxamide (CID 89446730) is 4-amino-6-[4-amino-4-[[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-6-[4-amino-4-[[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-6-[4-amino-4-[[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxamide is COC[C@H](NC(=O)C1(N)CCN(c2ncnc(N)c2C(N)=O)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-amino-6-[4-amino-4-[[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is ZVXGVAQNQSDNIM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26ClN7O3/c1-31-10-14(12-2-4-13(21)5-3-12)27-19(30)20(24)6-8-28(9-7-20)18-15(17(23)29)16(22)25-11-26-18/h2-5,11,14H,6-10,24H2,1H3,(H2,23,29)(H,27,30)(H2,22,25,26)/t14-/m0/s1.
What are the key properties of 4-amino-6-[4-amino-4-[[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxamide?
4-amino-6-[4-amino-4-[[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 447.93 g/mol, XLogP of 0.61, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[4-amino-4-[[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 89446730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).